Crystallography Open Database

Information card for entry 7246898

Preview

Coordinates	7246898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H16 B9 Cl2 N
Calculated formula	C7 H16 B9 Cl2 N
SMILES	Cl[C]123[BH]456[BH]781[BH]192[BH]234[BH]349[BH]981[BH]157[BH]623[BH]491.ClC[n+]1ccccc1
Title of publication	Substituent effects on the [1-closo-CB9H10]− anion geometry: experimental and DFT studies
Authors of publication	Pietrzak, Anna; Carr, Michael J.; Kaszyński, Piotr
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	26
Pages of publication	3790 - 3798
a	9.9849 ± 0.0002 Å
b	14.325 ± 0.0003 Å
c	10.8831 ± 0.0002 Å
α	90°
β	102.415 ± 0.001°
γ	90°
Cell volume	1520.25 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286112 (current)	2023-09-05	cif/ Updating files of 7246896, 7246897, 7246898, 7246899, 7246900 Original log message: Adding full bibliography for 7246896--7246900.cif.	7246898.cif
284587	2023-06-29	cif/ Adding structures of 7246896, 7246897, 7246898, 7246899, 7246900 via cif-deposit CGI script.	7246898.cif